CID 20687351

2089257-43-0

Structural Information

Molecular Formula

C₇H₁₁BrN₂

SMILES

CC1=C(C(=NN1C)C)CBr

InChI

InChI=1S/C7H11BrN2/c1-5-7(4-8)6(2)10(3)9-5/h4H2,1-3H3

InChIKey

OWJNOVWADAVTRX-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-1,3,5-trimethylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.01056 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.017836	134.5
[M+Na]+	224.999778	148.9
[M-H]-	201.003284	139.2
[M+NH4]+	220.044383	157.5
[M+K]+	240.973718	138.5
[M+H-H2O]+	185.007820	134.5
[M+HCOO]-	247.008761	155.6
[M+CH3COO]-	261.024411	184.7
[M+Na-2H]-	222.985226	140.6
[M]+	202.01001142	155.1
[M]-	202.01110858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe